Accurate vibrational-rotational partition functions and standard-state free energy values for H 2O 2 from Monte Carlo path-integral calculations

Journal of Chemical Physics

Volumn 121, Issue 11, 2004, Pages 5148-5162

  Lynch, Vanessa Audette ^a   Mielke, Steven L ^b   Truhlar, Donald G ^a  

^a University of Minnesota   (United States)

^b NORTHWESTERN UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

INTERNAL PARTITION FUNCTION; PITZER-GWINN APPROXIMATION; QUANTUM MECHANICAL PARTITION FUNCTIONS; THERMODYNAMIC TABLES;

APPROXIMATION THEORY; COSTS; ENTROPY; EXTRAPOLATION; FREE ENERGY; HARMONIC ANALYSIS; INTEGRAL EQUATIONS; MATHEMATICAL MODELS; MONTE CARLO METHODS; OPTIMIZATION; POTENTIAL ENERGY;

HYDROGEN PEROXIDE;

EID: 4944258490     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1782511     Document Type: Article

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